Ab initio MP2/aug-cc-pVDZ calculations were performed to investigate mutual effect between p-p stacking and halogen bond interactions in X-ben||pyrÁÁÁCl-F complexes (X = CN, F, Cl, Br, CH 3 , OH and H where || and ÁÁÁ denote p-p stacking and halogen bonds). The results indicate the cooperativity of p-p stacking and halogen bonds in these complexes. This effect was discussed in terms of the energetic, geometrical parameters and chargetransfer properties of the complexes. To explore on the two-bonded spin-spin coupling constant 2X

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